ChemSpider 2D Image | Dimethyl 2,5-furandicarboxylate | C8H8O5

Dimethyl 2,5-furandicarboxylate

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID268344

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,5-Dimethyl 2,5-furandicarboxylate
2,5-Furandicarboxylic acid, dimethyl ester [ACD/Index Name]
2,5-Furanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4282-32-0 [RN]
Dimethyl 2,5-furandicarboxylate [ACD/IUPAC Name]
dimethyl furan-2,5-dicarboxylate
Dimethyl-2,5-furandicarboxylat [German] [ACD/IUPAC Name]
[4282-32-0] [RN]
2,5-Bis(methoxycarbonyl)furan
2,5-Bis(methoxycarbonyl)furan, FDME
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC191940 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1265 (estimated with error: 89) NIST Spectra mainlib_240346, replib_24671

    • Retention Index (Normal Alkane):

      1346 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 275 C; Start time: 7 min; CAS no: 4282320; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 223, 1981, 1-19., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 4282320; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 270.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.6±21.8 °C
Index of Refraction: 1.481
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 112.09
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 112.09
Polar Surface Area: 66 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 148.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0197  (Modified Grain method)
    MP  (exp database):  112 deg C
    Subcooled liquid VP: 0.142 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.122e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77293 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.254E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -5.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0082
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0726  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0400  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8690
   Biowin6 (MITI Non-Linear Model):   0.9154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8298
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 5.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  1.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  1.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3131 E-12 cm3/molecule-sec
      Half-Life =     3.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.7
      Log Koc:  1.294 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.095E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.287  days   
  Kb Half-Life at pH 7:       1.048  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3564  hours   (148.5 days)
    Half-Life from Model Lake :   3.9E+004  hours   (1625 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            77.5         1000       
   Water     40.1            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 452 hr

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